Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory-Reference-Cited by-同舟云学术

Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory

Published:2023 Issue:42 Volume:25 Page:28657-28668
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Boonpalit Kajjana¹,Kinchagawat Jiramet¹^ORCID,Prommin Chanatkran¹,Nutanong Sarana¹,Namuangruk Supawadee²^ORCID

Affiliation:

1. School of Information Science and Technology, Vidyasirimedhi Institute of Science and Technology (VISTEC), Rayong 21210, Thailand

2. National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Klong Luang, Pathum Thani 12120, Thailand

Abstract

Y@Zr3C2O2 and Sc@Zr3C2O2, the transition-metal decorated MXene for improved CO sensing, were identified using active learning and the DFT screening pipeline. They showed excellent sensing performance in terms of recovery time and electrical response.

Funder

National Research Council of Thailand

National Nanotechnology Center

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP03667G

Reference102 articles.

1. Sc2CO2 and Mn-doped Sc2CO2 as gas sensor materials to NO and CO: A first-principles study

2. Single atom-supported MXene: how single-atomic-site catalysts tune the high activity and selectivity of electrochemical nitrogen fixation